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Ab-initio phonon calculation for La3U(ClO2)3 / P6_3/m (176) / materials id 554303
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Ab-initio phonon calculation for La3U(ClO2)3 / P6_3/m (176)
Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
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Items
Thumbnail | Title | Date Uploaded | Size | Visibility | Actions |
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band_structure.png | 74.6 KB | MDR Open |
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phonopy_params.yaml.xz | 10.3 KB | MDR Open |
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projected_dos.png | 38.3 KB | MDR Open |
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thermal_properties.png | 26.8 KB | MDR Open |
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total_dos.png | 25.1 KB | MDR Open |
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vasp-settings.tar.lzma | 1000 Bytes | MDR Open |
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